# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 13:39:58 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)\C=C\C=C(O)/C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 M3P  M3P  '(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid'  ligand  18  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M3P
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 M3P  C1   C  C      0   0.249  -1.8261   0.6917   0.0063
 M3P  C2   C  C      0   0.377  -2.3337  -0.7540  -0.0004
 M3P  C3   C  C      0   0.349   3.0373  -0.2024  -0.0964
 M3P  C4   C  C1     0  -0.400   1.8844   0.6949  -0.0565
 M3P  C5   C  C1     0  -0.171   0.6124   0.2384  -0.0628
 M3P  C6   C  C1     0  -0.420  -0.5321   1.0941  -0.0181
 M3P  C    C  CH3    0  -0.779   4.3848   0.4724  -0.0611
 M3P  O1   O  OH1    0  -0.601  -2.8300   1.5695   0.0725
 M3P  O2   O  OC    -1  -0.582  -3.3488  -0.9511   0.6828
 M3P  O3   O  O      0  -0.580  -1.6893  -1.5683  -0.6813
 M3P  O4   O  O      0  -0.443   2.9362  -1.4187  -0.1527
 M3P  H4   H  H      0   0.245   2.0808   1.7619  -0.0201
 M3P  H5   H  H      0   0.265   0.4479  -0.8308  -0.1040
 M3P  H6   H  H      0   0.250  -0.3339   2.1635   0.0258
 M3P  H    H  HCH3   0   0.259   4.4861   1.1541  -0.9084
 M3P  HA   H  HCH3   0   0.258   4.4765   1.0824   0.8399
 M3P  HB   H  HCH3   0   0.252   5.1971  -0.2506  -0.0875
 M3P  HO1  H  HOH1   0   0.471  -2.4891   2.4737   0.0838

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 M3P  C1  C2   single  1.532  0.020  1.532
 M3P  C1  C6   double  1.355  0.020  1.355
 M3P  C1  O1   single  1.335  0.020  1.335
 M3P  C2  O2   deloc   1.239  0.020  1.239
 M3P  C2  O3   deloc   1.242  0.020  1.242
 M3P  C3  C4   single  1.461  0.020  1.461
 M3P  C3  C    single  1.507  0.020  1.507
 M3P  C3  O4   double  1.222  0.020  1.222
 M3P  C4  C5   double  1.351  0.020  1.351
 M3P  C5  C6   single  1.430  0.020  1.430
 M3P  C4  H4   single  0.930  0.020  1.080
 M3P  C5  H5   single  0.930  0.020  1.080
 M3P  C6  H6   single  0.930  0.020  1.080
 M3P  C   H    single  0.970  0.020  1.090
 M3P  C   HA   single  0.970  0.020  1.090
 M3P  C   HB   single  0.970  0.020  1.090
 M3P  O1  HO1  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 M3P  O1   C1  C6  121.57  3.000
 M3P  O1   C1  C2  111.81  3.000
 M3P  C6   C1  C2  126.60  3.000
 M3P  O3   C2  O2  128.54  3.000
 M3P  O3   C2  C1  116.69  3.000
 M3P  O2   C2  C1  114.77  3.000
 M3P  O4   C3  C   121.38  3.000
 M3P  O4   C3  C4  123.17  3.000
 M3P  C    C3  C4  115.45  3.000
 M3P  H4   C4  C5  120.16  3.000
 M3P  H4   C4  C3  117.50  3.000
 M3P  C5   C4  C3  122.34  3.000
 M3P  H5   C5  C6  118.07  3.000
 M3P  H5   C5  C4  118.48  3.000
 M3P  C6   C5  C4  123.45  3.000
 M3P  H6   C6  C5  116.33  3.000
 M3P  H6   C6  C1  117.70  3.000
 M3P  C5   C6  C1  125.96  3.000
 M3P  HB   C   HA  109.18  3.000
 M3P  HB   C   H   109.07  3.000
 M3P  HA   C   H   106.48  3.000
 M3P  HB   C   C3  111.68  3.000
 M3P  HA   C   C3  110.15  3.000
 M3P  H    C   C3  110.13  3.000
 M3P  HO1  O1  C1  110.52  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 M3P  Var_01  C5  C6  C1  C2     0.40   0.0  2
 M3P  Var_02  C4  C5  C6  C1  -178.53  30.0  1
 M3P  Var_03  C   C3  C4  C5  -179.08  30.0  1
 M3P  Var_04  O2  C2  C1  C6   143.94  30.0  2
 M3P  Var_05  H   C   C3  C4   -59.00  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 M3P  plan-1  C3  0.020
 M3P  plan-1  C4  0.020
 M3P  plan-1  C   0.020
 M3P  plan-1  O4  0.020
 M3P  plan-2  C1  0.020
 M3P  plan-2  C2  0.020
 M3P  plan-2  O2  0.020
 M3P  plan-2  O3  0.020
 M3P  plan-3  C1  0.020
 M3P  plan-3  C2  0.020
 M3P  plan-3  C5  0.020
 M3P  plan-3  C6  0.020
 M3P  plan-3  O1  0.020
 M3P  plan-3  H6  0.020
 M3P  plan-4  C3  0.020
 M3P  plan-4  C4  0.020
 M3P  plan-4  C5  0.020
 M3P  plan-4  C6  0.020
 M3P  plan-4  H4  0.020
 M3P  plan-4  H5  0.020

